Marvin  11230510532D          

 27 30  0  0  1  0            999 V2000
    1.8036   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    2.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0189    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -0.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -1.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -1.1146    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20  1  1  0  0  0  0
 14 16  1  0  0  0  0
 14  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
  5  1  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 27  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8 10  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  6  0  0  0
 18 19  1  1  0  0  0
 20 21  1  6  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <ID>
CHEBI:17474

> <NAME>
estrone 3-sulfate

> <DEFINITION>
A steroid sulfate that is the 3-sulfate of estrone.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4871; CHEBI:14221; CHEBI:23972

> <SYNONYM>
estrone sulphate; estrone sulfate; estrone hydrogen sulfate; Estrone 3-sulfate; 3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate

> <IUPAC_NAME>
17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate

> <FORMULA>
C18H22O5S

> <MASS>
350.42900

> <MONOISOTOPIC_MASS>
350.11879

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21

> <INCHI>
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

> <INCHIKEY>
JKKFKPJIXZFSSB-CBZIJGRNSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2399598

> <CAS_REGISTRY_NUMBER>
481-97-0

> <REAXYS_REGISTRY_NUMBER>
2399598

> <CHEMIDPLUS>
481-97-0

> <KEGG_COMPOUND_ACCESSION>
C02538

> <LINCS_ACCESSION>
LSM-3126

> <PUBMED_CITATION>
15356081; 23717534

$$$$